REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cnv_1_A DATA FIRST_RESID 98 DATA SEQUENCE VRYRFLRLAP DEXXXXXXAE SRILECRRLR APAEIARALE LRAGETVVTI DATA SEQUENCE RRQLSXNHXP TVIDDLWLPG THFRGLTLEL LTASKAPLYG LFESEFGVSX DATA SEQUENCE VRADEKLRAV AASPEIAPLL GVEPGRPLLQ VDRISYTYGD RPXEVRRGLY DATA SEQUENCE LTDHYHYRNS LN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 98 V HA 0.000 nan 4.120 nan 0.000 0.244 98 V C 0.000 176.018 176.094 -0.127 0.000 1.182 98 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 98 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 99 R N 0.521 120.884 120.500 -0.227 0.000 2.066 99 R HA 0.154 4.494 4.340 0.000 0.000 0.232 99 R C 0.056 176.144 176.300 -0.352 0.000 1.131 99 R CA 1.897 57.761 56.100 -0.394 0.000 0.955 99 R CB -0.289 29.596 30.300 -0.693 0.000 0.851 99 R HN 0.762 nan 8.270 nan 0.000 0.432 100 Y N -0.994 119.289 120.300 -0.030 0.000 2.429 100 Y HA 0.406 4.956 4.550 0.000 0.000 0.342 100 Y C 0.883 176.726 175.900 -0.094 0.000 1.004 100 Y CA -1.321 56.762 58.100 -0.027 0.000 1.075 100 Y CB 1.616 40.068 38.460 -0.014 0.000 1.214 100 Y HN -0.135 nan 8.280 nan 0.000 0.455 101 R N 0.737 121.254 120.500 0.028 0.000 2.074 101 R HA 0.224 4.565 4.340 0.000 0.000 0.218 101 R C 0.301 176.306 176.300 -0.492 0.000 1.137 101 R CA 1.484 57.345 56.100 -0.398 0.000 0.998 101 R CB -0.113 29.712 30.300 -0.792 0.000 0.895 101 R HN 0.655 nan 8.270 nan 0.000 0.442 102 F N -1.020 118.898 119.950 -0.053 0.000 2.834 102 F HA 0.352 4.879 4.527 0.000 0.000 0.332 102 F C -0.152 175.617 175.800 -0.052 0.000 1.056 102 F CA -0.944 57.022 58.000 -0.057 0.000 1.178 102 F CB -0.145 38.815 39.000 -0.067 0.000 1.037 102 F HN -0.102 nan 8.300 nan 0.000 0.580 103 L N 2.578 123.852 121.223 0.084 0.000 2.628 103 L HA 0.069 4.409 4.340 0.000 0.000 0.274 103 L C 1.157 177.891 176.870 -0.227 0.000 1.209 103 L CA 0.501 55.265 54.840 -0.127 0.000 0.930 103 L CB 0.322 42.085 42.059 -0.492 0.000 1.183 103 L HN 0.043 nan 8.230 nan 0.000 0.492 104 R N 4.455 124.791 120.500 -0.274 0.000 2.397 104 R HA 0.280 4.620 4.340 0.000 0.000 0.241 104 R C -0.124 175.992 176.300 -0.308 0.000 0.914 104 R CA -0.273 55.560 56.100 -0.445 0.000 1.071 104 R CB -0.289 29.337 30.300 -1.125 0.000 1.116 104 R HN 0.568 nan 8.270 nan 0.000 0.524 105 L N 1.645 122.772 121.223 -0.159 0.000 2.499 105 L HA 0.151 4.492 4.340 0.000 0.000 0.273 105 L C 0.013 176.844 176.870 -0.064 0.000 1.195 105 L CA 0.098 54.903 54.840 -0.059 0.000 0.882 105 L CB 0.618 42.645 42.059 -0.054 0.000 1.133 105 L HN 0.054 nan 8.230 nan 0.000 0.483 106 A N 6.801 129.571 122.820 -0.084 0.000 2.520 106 A HA 0.754 5.074 4.320 0.000 0.000 0.298 106 A C -2.682 174.783 177.584 -0.199 0.000 1.051 106 A CA -1.309 50.648 52.037 -0.133 0.000 0.690 106 A CB 1.942 20.779 19.000 -0.272 0.000 1.281 106 A HN 0.401 nan 8.150 nan 0.000 0.402 107 P HA 0.193 nan 4.420 nan 0.000 0.275 107 P C -0.420 176.823 177.300 -0.095 0.000 1.227 107 P CA 0.110 63.002 63.100 -0.347 0.000 0.781 107 P CB 0.996 32.563 31.700 -0.222 0.000 0.906 108 D N 1.067 121.420 120.400 -0.079 0.000 2.269 108 D HA -0.070 4.571 4.640 0.000 0.000 0.208 108 D C 0.656 176.984 176.300 0.046 0.000 0.963 108 D CA 0.716 54.791 54.000 0.127 0.000 0.864 108 D CB -0.013 40.844 40.800 0.095 0.000 0.936 108 D HN 0.535 nan 8.370 nan 0.000 0.505 117 E N 0.470 120.647 120.200 -0.039 0.000 2.171 117 E HA 0.738 5.089 4.350 0.000 0.000 0.271 117 E C -0.276 176.299 176.600 -0.042 0.000 0.916 117 E CA -0.143 56.239 56.400 -0.029 0.000 0.774 117 E CB 1.754 31.442 29.700 -0.019 0.000 1.128 117 E HN 1.652 nan 8.360 nan 0.000 0.403 118 S N 1.718 117.395 115.700 -0.038 0.000 2.462 118 S HA 0.591 5.062 4.470 0.000 0.000 0.294 118 S C -0.262 174.311 174.600 -0.045 0.000 1.144 118 S CA -0.661 57.507 58.200 -0.053 0.000 1.088 118 S CB 0.532 63.696 63.200 -0.060 0.000 1.009 118 S HN 0.571 nan 8.310 nan 0.000 0.484 119 R N 5.319 125.789 120.500 -0.051 0.000 2.439 119 R HA 0.423 4.764 4.340 0.000 0.000 0.310 119 R C -0.935 175.333 176.300 -0.053 0.000 0.955 119 R CA -0.685 55.390 56.100 -0.042 0.000 0.853 119 R CB 0.553 30.832 30.300 -0.034 0.000 1.171 119 R HN 0.560 nan 8.270 nan 0.000 0.449 120 I N 6.705 127.247 120.570 -0.048 0.000 2.379 120 I HA -0.001 4.169 4.170 0.000 0.000 0.290 120 I C 0.924 177.013 176.117 -0.048 0.000 1.063 120 I CA -0.173 61.094 61.300 -0.054 0.000 1.351 120 I CB 1.107 39.081 38.000 -0.044 0.000 1.410 120 I HN 0.715 nan 8.210 nan 0.000 0.505 121 L N 5.401 126.589 121.223 -0.058 0.000 2.202 121 L HA 0.118 4.459 4.340 0.000 0.000 0.205 121 L C 0.956 177.794 176.870 -0.054 0.000 1.083 121 L CA 1.145 55.953 54.840 -0.053 0.000 0.790 121 L CB -0.305 41.719 42.059 -0.059 0.000 0.942 121 L HN 0.770 nan 8.230 nan 0.000 0.452 122 E N -2.016 118.142 120.200 -0.069 0.000 2.388 122 E HA 0.367 4.717 4.350 0.000 0.000 0.280 122 E C -1.631 174.918 176.600 -0.085 0.000 1.019 122 E CA -0.841 55.517 56.400 -0.070 0.000 0.806 122 E CB 1.723 31.378 29.700 -0.075 0.000 1.246 122 E HN -0.121 nan 8.360 nan 0.000 0.443 123 C N 3.150 122.409 119.300 -0.068 0.000 2.727 123 C HA 0.750 5.210 4.460 0.000 0.000 0.369 123 C C -1.309 173.650 174.990 -0.053 0.000 1.067 123 C CA -0.231 58.744 59.018 -0.071 0.000 1.273 123 C CB 0.502 28.216 27.740 -0.043 0.000 1.778 123 C HN 0.870 nan 8.230 nan 0.000 0.467 124 R N 4.151 124.612 120.500 -0.065 0.000 2.668 124 R HA 0.673 5.013 4.340 0.000 0.000 0.272 124 R C -1.142 175.139 176.300 -0.032 0.000 1.019 124 R CA -0.593 55.484 56.100 -0.039 0.000 0.894 124 R CB 1.389 31.665 30.300 -0.040 0.000 1.228 124 R HN 0.828 nan 8.270 nan 0.000 0.460 125 R N 3.650 124.144 120.500 -0.009 0.000 2.368 125 R HA 0.543 4.883 4.340 0.000 0.000 0.302 125 R C -0.608 175.703 176.300 0.018 0.000 1.002 125 R CA -0.543 55.559 56.100 0.005 0.000 0.929 125 R CB 1.104 31.410 30.300 0.010 0.000 1.073 125 R HN 0.557 nan 8.270 nan 0.000 0.464 126 L N -2.731 118.513 121.223 0.035 0.000 2.600 126 L HA 0.757 5.097 4.340 0.000 0.000 0.257 126 L C -0.292 176.607 176.870 0.048 0.000 1.048 126 L CA -1.521 53.345 54.840 0.044 0.000 0.869 126 L CB 1.361 43.456 42.059 0.060 0.000 1.482 126 L HN 0.538 nan 8.230 nan 0.000 0.408 127 R N 1.055 121.577 120.500 0.038 0.000 2.489 127 R HA 0.699 5.039 4.340 0.000 0.000 0.287 127 R C 0.303 176.624 176.300 0.034 0.000 1.053 127 R CA 0.211 56.328 56.100 0.028 0.000 1.036 127 R CB -0.369 29.941 30.300 0.016 0.000 0.966 127 R HN 1.161 nan 8.270 nan 0.000 0.432 128 A N 5.440 128.273 122.820 0.022 0.000 2.522 128 A HA 0.451 4.771 4.320 0.000 0.000 0.256 128 A C -1.828 175.735 177.584 -0.036 0.000 1.086 128 A CA -0.933 51.104 52.037 0.001 0.000 0.763 128 A CB -0.282 18.708 19.000 -0.017 0.000 1.024 128 A HN 0.749 nan 8.150 nan 0.000 0.502 129 P HA 0.128 nan 4.420 nan 0.000 0.267 129 P C 1.020 178.248 177.300 -0.120 0.000 1.201 129 P CA 0.586 63.628 63.100 -0.096 0.000 0.775 129 P CB 0.595 32.203 31.700 -0.154 0.000 0.854 130 A N 1.898 124.662 122.820 -0.093 0.000 1.940 130 A HA -0.217 4.103 4.320 0.000 0.000 0.219 130 A C 2.238 179.758 177.584 -0.106 0.000 1.176 130 A CA 2.339 54.328 52.037 -0.081 0.000 0.631 130 A CB -1.738 17.226 19.000 -0.060 0.000 0.814 130 A HN 0.600 nan 8.150 nan 0.000 0.446 131 E N -0.307 119.806 120.200 -0.145 0.000 2.152 131 E HA -0.002 4.348 4.350 0.000 0.000 0.192 131 E C 1.752 178.228 176.600 -0.206 0.000 0.983 131 E CA 1.218 57.522 56.400 -0.160 0.000 0.818 131 E CB -0.493 29.099 29.700 -0.180 0.000 0.758 131 E HN 0.532 nan 8.360 nan 0.000 0.467 132 I N 0.840 121.242 120.570 -0.281 0.000 2.286 132 I HA -0.009 4.161 4.170 0.000 0.000 0.245 132 I C 2.923 178.942 176.117 -0.164 0.000 1.104 132 I CA 1.349 62.455 61.300 -0.324 0.000 1.397 132 I CB -1.196 36.493 38.000 -0.519 0.000 1.072 132 I HN 0.372 nan 8.210 nan 0.000 0.417 133 A N 0.863 123.614 122.820 -0.115 0.000 1.969 133 A HA -0.219 4.102 4.320 0.000 0.000 0.218 133 A C 2.525 180.081 177.584 -0.047 0.000 1.169 133 A CA 1.584 53.586 52.037 -0.059 0.000 0.635 133 A CB -0.634 18.342 19.000 -0.040 0.000 0.810 133 A HN 0.385 nan 8.150 nan 0.000 0.445 134 R N -0.186 120.278 120.500 -0.060 0.000 2.073 134 R HA -0.089 4.251 4.340 0.000 0.000 0.234 134 R C 2.238 178.516 176.300 -0.036 0.000 1.134 134 R CA 1.609 57.684 56.100 -0.042 0.000 0.952 134 R CB -0.470 29.801 30.300 -0.049 0.000 0.850 134 R HN 0.377 nan 8.270 nan 0.000 0.433 135 A N 0.865 123.647 122.820 -0.063 0.000 1.933 135 A HA -0.059 4.262 4.320 0.000 0.000 0.218 135 A C 2.072 179.626 177.584 -0.049 0.000 1.175 135 A CA 1.106 53.108 52.037 -0.058 0.000 0.628 135 A CB -0.290 18.653 19.000 -0.095 0.000 0.814 135 A HN 0.392 nan 8.150 nan 0.000 0.444 136 L N -1.135 120.062 121.223 -0.044 0.000 2.592 136 L HA 0.098 4.438 4.340 0.000 0.000 0.227 136 L C -0.099 176.780 176.870 0.015 0.000 1.127 136 L CA 0.127 54.955 54.840 -0.020 0.000 0.884 136 L CB -0.312 41.746 42.059 -0.003 0.000 1.065 136 L HN 0.439 nan 8.230 nan 0.000 0.457 137 E N 1.023 121.230 120.200 0.012 0.000 2.271 137 E HA -0.201 4.149 4.350 0.000 0.000 0.223 137 E C -0.495 176.123 176.600 0.030 0.000 1.223 137 E CA 0.118 56.534 56.400 0.026 0.000 0.704 137 E CB -1.558 28.171 29.700 0.047 0.000 1.194 137 E HN 0.433 nan 8.360 nan 0.000 0.375 138 L N -0.471 120.763 121.223 0.018 0.000 2.352 138 L HA 0.637 4.978 4.340 0.000 0.000 0.269 138 L C 1.324 178.200 176.870 0.009 0.000 1.034 138 L CA -0.676 54.175 54.840 0.019 0.000 0.806 138 L CB 0.604 42.672 42.059 0.015 0.000 1.244 138 L HN 0.304 nan 8.230 nan 0.000 0.447 139 R N 1.406 121.912 120.500 0.010 0.000 2.734 139 R HA 0.522 4.862 4.340 0.000 0.000 0.266 139 R C 0.202 176.501 176.300 -0.001 0.000 1.044 139 R CA 0.246 56.349 56.100 0.004 0.000 1.128 139 R CB -0.392 29.911 30.300 0.004 0.000 1.010 139 R HN 0.803 nan 8.270 nan 0.000 0.461 140 A N 0.301 123.118 122.820 -0.005 0.000 2.477 140 A HA 0.509 4.829 4.320 0.000 0.000 0.246 140 A C 1.756 179.336 177.584 -0.006 0.000 1.078 140 A CA 0.697 52.728 52.037 -0.009 0.000 0.770 140 A CB -0.232 18.761 19.000 -0.011 0.000 1.011 140 A HN 2.581 nan 8.150 nan 0.000 0.494 141 G N 1.234 110.029 108.800 -0.008 0.000 2.162 141 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 141 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 141 G C 0.178 175.080 174.900 0.003 0.000 0.976 141 G CA 0.519 45.618 45.100 -0.002 0.000 0.655 141 G HN 1.027 nan 8.290 nan 0.000 0.533 142 E N 0.909 121.111 120.200 0.003 0.000 2.442 142 E HA 0.281 4.631 4.350 0.000 0.000 0.262 142 E C 0.588 177.197 176.600 0.015 0.000 1.004 142 E CA 0.455 56.859 56.400 0.007 0.000 0.928 142 E CB 0.259 29.964 29.700 0.009 0.000 0.937 142 E HN 0.211 nan 8.360 nan 0.000 0.446 143 T N 3.051 117.614 114.554 0.015 0.000 2.888 143 T HA 0.219 4.569 4.350 0.000 0.000 0.301 143 T C -0.229 174.492 174.700 0.034 0.000 1.001 143 T CA -0.440 61.674 62.100 0.023 0.000 1.147 143 T CB 0.300 69.177 68.868 0.015 0.000 0.931 143 T HN 0.336 nan 8.240 nan 0.000 0.541 144 V N 1.265 121.209 119.914 0.050 0.000 2.914 144 V HA 0.798 4.918 4.120 0.000 0.000 0.314 144 V C -0.333 175.785 176.094 0.040 0.000 1.084 144 V CA -1.086 61.254 62.300 0.066 0.000 0.963 144 V CB 1.912 33.816 31.823 0.135 0.000 1.025 144 V HN 0.537 nan 8.190 nan 0.000 0.432 145 V N 2.131 122.039 119.914 -0.010 0.000 2.439 145 V HA 0.579 4.699 4.120 0.000 0.000 0.282 145 V C 0.413 176.427 176.094 -0.134 0.000 1.039 145 V CA 0.143 62.398 62.300 -0.074 0.000 0.913 145 V CB 1.361 33.106 31.823 -0.130 0.000 0.983 145 V HN 1.129 nan 8.190 nan 0.000 0.460 146 T N 6.156 120.606 114.554 -0.173 0.000 2.829 146 T HA 0.746 5.096 4.350 0.000 0.000 0.280 146 T C -0.776 173.730 174.700 -0.324 0.000 0.999 146 T CA -0.323 61.549 62.100 -0.380 0.000 0.983 146 T CB 0.659 69.231 68.868 -0.494 0.000 0.968 146 T HN 0.440 nan 8.240 nan 0.000 0.446 147 I N 3.833 124.167 120.570 -0.393 0.000 2.509 147 I HA 0.544 4.714 4.170 0.000 0.000 0.293 147 I C -0.035 175.893 176.117 -0.315 0.000 1.020 147 I CA -1.012 60.123 61.300 -0.275 0.000 1.088 147 I CB 2.148 40.031 38.000 -0.194 0.000 1.267 147 I HN 0.444 nan 8.210 nan 0.000 0.430 148 R N 5.686 126.052 120.500 -0.224 0.000 2.445 148 R HA 0.754 5.094 4.340 0.000 0.000 0.308 148 R C -1.050 175.168 176.300 -0.137 0.000 0.961 148 R CA -0.610 55.376 56.100 -0.190 0.000 0.862 148 R CB 1.423 31.630 30.300 -0.155 0.000 1.144 148 R HN 0.786 nan 8.270 nan 0.000 0.447 149 R N 1.566 121.988 120.500 -0.130 0.000 2.739 149 R HA 0.305 4.645 4.340 0.000 0.000 0.271 149 R C -1.767 174.469 176.300 -0.107 0.000 1.010 149 R CA -0.959 55.076 56.100 -0.108 0.000 0.897 149 R CB 1.337 31.572 30.300 -0.109 0.000 1.236 149 R HN 0.523 nan 8.270 nan 0.000 0.466 150 Q N 1.942 121.686 119.800 -0.094 0.000 2.333 150 Q HA 0.486 4.827 4.340 0.000 0.000 0.267 150 Q C -1.358 174.580 176.000 -0.104 0.000 1.012 150 Q CA -0.850 54.895 55.803 -0.097 0.000 0.824 150 Q CB 1.567 30.263 28.738 -0.070 0.000 1.290 150 Q HN 0.696 nan 8.270 nan 0.000 0.449 151 L N 2.327 123.467 121.223 -0.138 0.000 2.307 151 L HA 0.533 4.873 4.340 0.000 0.000 0.284 151 L C -0.294 176.491 176.870 -0.141 0.000 1.023 151 L CA -0.413 54.341 54.840 -0.143 0.000 0.810 151 L CB 1.989 43.931 42.059 -0.196 0.000 1.231 151 L HN 0.648 nan 8.230 nan 0.000 0.423 158 T N -0.888 113.610 114.554 -0.093 0.000 3.010 158 T HA 0.247 4.598 4.350 0.000 0.000 0.252 158 T C 0.288 174.874 174.700 -0.191 0.000 0.963 158 T CA 0.338 62.365 62.100 -0.122 0.000 0.952 158 T CB 0.767 69.503 68.868 -0.220 0.000 1.182 158 T HN 0.297 nan 8.240 nan 0.000 0.495 159 V N 2.907 122.662 119.914 -0.265 0.000 2.709 159 V HA 0.547 4.667 4.120 0.000 0.000 0.308 159 V C -1.321 174.638 176.094 -0.224 0.000 1.062 159 V CA -1.105 60.970 62.300 -0.375 0.000 0.901 159 V CB 2.395 33.821 31.823 -0.662 0.000 1.003 159 V HN 0.207 nan 8.190 nan 0.000 0.425 160 I N 2.930 123.401 120.570 -0.166 0.000 2.362 160 I HA 0.528 4.698 4.170 0.000 0.000 0.289 160 I C -0.664 175.397 176.117 -0.093 0.000 0.994 160 I CA -0.413 60.824 61.300 -0.106 0.000 1.158 160 I CB 1.539 39.505 38.000 -0.057 0.000 1.315 160 I HN 0.559 nan 8.210 nan 0.000 0.451 161 D N 5.070 125.406 120.400 -0.106 0.000 2.256 161 D HA 0.392 5.032 4.640 0.000 0.000 0.246 161 D C -0.749 175.473 176.300 -0.129 0.000 1.042 161 D CA -0.217 53.732 54.000 -0.085 0.000 0.841 161 D CB 2.323 43.066 40.800 -0.095 0.000 1.223 161 D HN 0.344 nan 8.370 nan 0.000 0.470 162 D N 1.727 122.041 120.400 -0.143 0.000 2.375 162 D HA 0.460 5.101 4.640 0.000 0.000 0.247 162 D C -0.511 175.507 176.300 -0.469 0.000 1.061 162 D CA -0.415 53.361 54.000 -0.375 0.000 0.834 162 D CB 2.071 42.627 40.800 -0.407 0.000 1.247 162 D HN 0.086 nan 8.370 nan 0.000 0.489 163 L N 1.602 122.433 121.223 -0.652 0.000 2.381 163 L HA 0.534 4.874 4.340 0.000 0.000 0.268 163 L C -0.800 175.720 176.870 -0.584 0.000 0.997 163 L CA -0.734 53.876 54.840 -0.384 0.000 0.818 163 L CB 2.086 44.017 42.059 -0.214 0.000 1.310 163 L HN 0.239 nan 8.230 nan 0.000 0.416 164 W N 4.203 125.438 121.300 -0.109 0.000 2.839 164 W HA 0.719 5.379 4.660 0.000 0.000 0.334 164 W C -1.258 175.145 176.519 -0.193 0.000 1.064 164 W CA -0.559 56.709 57.345 -0.129 0.000 1.236 164 W CB 1.989 31.399 29.460 -0.084 0.000 1.405 164 W HN 0.262 nan 8.180 nan 0.000 0.478 165 L N 4.083 125.261 121.223 -0.075 0.000 2.388 165 L HA 0.502 4.842 4.340 0.000 0.000 0.264 165 L C -2.276 174.574 176.870 -0.032 0.000 0.998 165 L CA -2.307 52.385 54.840 -0.247 0.000 0.817 165 L CB 2.540 44.064 42.059 -0.893 0.000 1.338 165 L HN -0.002 nan 8.230 nan 0.000 0.414 166 P HA 0.062 nan 4.420 nan 0.000 0.271 166 P C 0.580 177.994 177.300 0.190 0.000 1.220 166 P CA -0.119 63.083 63.100 0.169 0.000 0.768 166 P CB 1.216 33.066 31.700 0.250 0.000 0.848 167 G N 2.850 111.699 108.800 0.081 0.000 2.432 167 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 167 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 167 G C 1.367 176.264 174.900 -0.006 0.000 1.135 167 G CA 1.308 46.438 45.100 0.050 0.000 0.767 167 G HN 0.562 nan 8.290 nan 0.000 0.550 168 T N -1.649 112.846 114.554 -0.098 0.000 2.788 168 T HA -0.152 4.199 4.350 0.000 0.000 0.268 168 T C 1.952 176.446 174.700 -0.345 0.000 1.044 168 T CA 1.681 63.627 62.100 -0.258 0.000 1.139 168 T CB -0.490 68.143 68.868 -0.392 0.000 0.867 168 T HN 0.520 nan 8.240 nan 0.000 0.454 169 H N -0.872 118.133 119.070 -0.107 0.000 2.551 169 H HA 0.386 4.943 4.556 0.000 0.000 0.271 169 H C 0.034 174.892 175.328 -0.784 0.000 0.984 169 H CA 0.004 55.827 56.048 -0.375 0.000 1.164 169 H CB 0.200 29.695 29.762 -0.445 0.000 1.437 169 H HN 0.377 nan 8.280 nan 0.000 0.550 170 F N 0.480 120.365 119.950 -0.109 0.000 2.810 170 F HA 0.282 4.809 4.527 0.000 0.000 0.353 170 F C 0.210 175.916 175.800 -0.157 0.000 1.227 170 F CA -0.717 57.035 58.000 -0.412 0.000 1.210 170 F CB 0.329 38.981 39.000 -0.579 0.000 1.039 170 F HN -0.180 nan 8.300 nan 0.000 0.509 171 R N 0.403 120.966 120.500 0.105 0.000 2.484 171 R HA 0.375 4.715 4.340 0.000 0.000 0.293 171 R C 1.269 177.732 176.300 0.271 0.000 1.023 171 R CA 1.061 57.244 56.100 0.140 0.000 1.037 171 R CB 0.067 30.417 30.300 0.084 0.000 0.951 171 R HN 0.560 nan 8.270 nan 0.000 0.418 172 G N 2.329 111.258 108.800 0.214 0.000 2.176 172 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 172 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 172 G C -0.203 174.895 174.900 0.330 0.000 0.986 172 G CA -0.383 44.864 45.100 0.244 0.000 0.643 172 G HN 0.477 nan 8.290 nan 0.000 0.522 173 L N 3.486 124.898 121.223 0.315 0.000 2.462 173 L HA 0.622 4.962 4.340 0.000 0.000 0.283 173 L C 0.878 177.826 176.870 0.130 0.000 1.166 173 L CA 0.722 55.713 54.840 0.252 0.000 0.964 173 L CB -0.336 41.711 42.059 -0.019 0.000 1.294 173 L HN 0.501 nan 8.230 nan 0.000 0.449 174 T N 0.430 115.069 114.554 0.140 0.000 2.926 174 T HA 0.326 4.676 4.350 0.000 0.000 0.289 174 T C 0.845 175.580 174.700 0.059 0.000 1.054 174 T CA -0.805 61.340 62.100 0.076 0.000 1.015 174 T CB 1.084 69.994 68.868 0.071 0.000 1.167 174 T HN 0.289 nan 8.240 nan 0.000 0.526 175 L N 1.451 122.692 121.223 0.031 0.000 2.079 175 L HA 0.075 4.416 4.340 0.000 0.000 0.210 175 L C 2.998 179.884 176.870 0.026 0.000 1.081 175 L CA 2.832 57.683 54.840 0.018 0.000 0.752 175 L CB -1.391 40.670 42.059 0.003 0.000 0.896 175 L HN 1.047 nan 8.230 nan 0.000 0.433 176 E N -0.595 119.624 120.200 0.032 0.000 2.077 176 E HA -0.254 4.096 4.350 0.000 0.000 0.193 176 E C 2.102 178.726 176.600 0.040 0.000 0.989 176 E CA 1.648 58.067 56.400 0.031 0.000 0.800 176 E CB -1.168 28.550 29.700 0.030 0.000 0.746 176 E HN 0.497 nan 8.360 nan 0.000 0.452 177 L N -0.089 121.172 121.223 0.063 0.000 2.017 177 L HA -0.030 4.311 4.340 0.000 0.000 0.208 177 L C 2.596 179.510 176.870 0.073 0.000 1.073 177 L CA 1.683 56.572 54.840 0.081 0.000 0.745 177 L CB -0.230 41.916 42.059 0.145 0.000 0.894 177 L HN 0.401 nan 8.230 nan 0.000 0.432 178 L N -1.030 120.236 121.223 0.071 0.000 2.191 178 L HA -0.161 4.179 4.340 0.000 0.000 0.212 178 L C 2.311 179.194 176.870 0.022 0.000 1.103 178 L CA 1.589 56.458 54.840 0.049 0.000 0.769 178 L CB -0.972 41.108 42.059 0.034 0.000 0.908 178 L HN 0.532 nan 8.230 nan 0.000 0.438 179 T N -4.293 110.272 114.554 0.019 0.000 3.044 179 T HA 0.158 4.508 4.350 0.000 0.000 0.255 179 T C 1.853 176.559 174.700 0.009 0.000 1.073 179 T CA 0.501 62.606 62.100 0.008 0.000 1.125 179 T CB 0.093 68.964 68.868 0.004 0.000 0.908 179 T HN 0.204 nan 8.240 nan 0.000 0.480 180 A N 1.918 124.748 122.820 0.016 0.000 2.014 180 A HA 0.287 4.607 4.320 0.000 0.000 0.218 180 A C 1.685 179.275 177.584 0.009 0.000 1.163 180 A CA 0.806 52.850 52.037 0.012 0.000 0.652 180 A CB -0.551 18.459 19.000 0.016 0.000 0.808 180 A HN 0.668 nan 8.150 nan 0.000 0.449 181 S N -1.817 113.892 115.700 0.014 0.000 2.541 181 S HA 0.560 5.030 4.470 0.000 0.000 0.283 181 S C 0.851 175.451 174.600 -0.001 0.000 1.196 181 S CA 0.297 58.503 58.200 0.010 0.000 1.062 181 S CB 1.718 64.933 63.200 0.024 0.000 1.009 181 S HN 0.539 nan 8.310 nan 0.000 0.502 182 K N 1.685 122.081 120.400 -0.007 0.000 2.288 182 K HA 0.486 4.806 4.320 0.000 0.000 0.201 182 K C 1.035 177.621 176.600 -0.023 0.000 1.048 182 K CA 0.946 57.225 56.287 -0.014 0.000 0.956 182 K CB -1.087 31.404 32.500 -0.015 0.000 0.746 182 K HN 1.269 nan 8.250 nan 0.000 0.461 183 A N 2.247 125.054 122.820 -0.022 0.000 2.401 183 A HA 0.513 4.834 4.320 0.000 0.000 0.259 183 A C -2.222 175.324 177.584 -0.063 0.000 1.103 183 A CA -1.284 50.732 52.037 -0.035 0.000 0.789 183 A CB -0.243 18.745 19.000 -0.021 0.000 1.035 183 A HN 0.318 nan 8.150 nan 0.000 0.491 184 P HA -0.023 nan 4.420 nan 0.000 0.264 184 P C 0.877 178.059 177.300 -0.197 0.000 1.179 184 P CA 0.086 63.131 63.100 -0.092 0.000 0.763 184 P CB 0.336 32.011 31.700 -0.043 0.000 0.806 185 L N 1.773 122.791 121.223 -0.342 0.000 2.017 185 L HA -0.235 4.105 4.340 0.000 0.000 0.208 185 L C 2.030 178.227 176.870 -1.123 0.000 1.073 185 L CA 1.715 56.105 54.840 -0.751 0.000 0.745 185 L CB -0.752 40.803 42.059 -0.841 0.000 0.894 185 L HN 0.422 nan 8.230 nan 0.000 0.432 186 Y N 0.264 120.242 120.300 -0.537 0.000 2.207 186 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 186 Y C 2.564 178.376 175.900 -0.146 0.000 1.156 186 Y CA 1.289 59.203 58.100 -0.310 0.000 1.182 186 Y CB -1.132 37.266 38.460 -0.104 0.000 0.979 186 Y HN 0.116 nan 8.280 nan 0.000 0.521 187 G N -0.685 108.112 108.800 -0.004 0.000 2.403 187 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 187 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 187 G C 1.658 176.592 174.900 0.057 0.000 1.154 187 G CA 0.816 45.935 45.100 0.032 0.000 0.784 187 G HN 0.345 nan 8.290 nan 0.000 0.538 188 L N -0.023 121.200 121.223 -0.000 0.000 2.027 188 L HA 0.125 4.465 4.340 0.000 0.000 0.206 188 L C 2.469 179.591 176.870 0.420 0.000 1.074 188 L CA 1.519 56.436 54.840 0.129 0.000 0.745 188 L CB -0.659 41.455 42.059 0.092 0.000 0.898 188 L HN 0.154 nan 8.230 nan 0.000 0.433 189 F N 0.485 120.650 119.950 0.358 0.000 2.202 189 F HA -0.167 4.360 4.527 0.000 0.000 0.301 189 F C 2.504 178.553 175.800 0.414 0.000 1.082 189 F CA 1.250 59.571 58.000 0.534 0.000 1.313 189 F CB -1.187 38.093 39.000 0.466 0.000 1.024 189 F HN 0.296 nan 8.300 nan 0.000 0.495 190 E N -0.468 119.990 120.200 0.430 0.000 2.051 190 E HA -0.090 4.260 4.350 0.000 0.000 0.189 190 E C 2.237 178.949 176.600 0.187 0.000 0.979 190 E CA 1.403 57.967 56.400 0.274 0.000 0.803 190 E CB -0.175 29.638 29.700 0.189 0.000 0.761 190 E HN 0.234 nan 8.360 nan 0.000 0.451 191 S N 0.605 116.394 115.700 0.149 0.000 2.439 191 S HA -0.068 4.403 4.470 0.000 0.000 0.224 191 S C 1.846 176.444 174.600 -0.003 0.000 1.029 191 S CA 0.664 58.901 58.200 0.061 0.000 0.946 191 S CB 0.161 63.385 63.200 0.040 0.000 0.797 191 S HN 0.133 nan 8.310 nan 0.000 0.504 192 E N 0.229 120.411 120.200 -0.030 0.000 2.307 192 E HA 0.188 4.538 4.350 0.000 0.000 0.195 192 E C 0.660 176.933 176.600 -0.546 0.000 0.975 192 E CA 0.669 56.867 56.400 -0.337 0.000 0.878 192 E CB 0.038 29.445 29.700 -0.488 0.000 0.845 192 E HN 0.460 nan 8.360 nan 0.000 0.488 193 F N -1.175 118.842 119.950 0.111 0.000 2.728 193 F HA 0.396 4.923 4.527 0.000 0.000 0.314 193 F C 1.394 177.181 175.800 -0.022 0.000 1.094 193 F CA 0.256 58.261 58.000 0.009 0.000 1.217 193 F CB 1.212 40.182 39.000 -0.050 0.000 1.056 193 F HN 0.106 nan 8.300 nan 0.000 0.577 194 G N 1.404 110.306 108.800 0.170 0.000 2.198 194 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 194 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 194 G C -0.230 174.757 174.900 0.144 0.000 1.025 194 G CA 0.278 45.451 45.100 0.122 0.000 0.769 194 G HN 0.172 nan 8.290 nan 0.000 0.507 195 V N 0.825 120.870 119.914 0.219 0.000 2.311 195 V HA 0.681 4.801 4.120 0.000 0.000 0.275 195 V C 0.664 176.951 176.094 0.321 0.000 1.022 195 V CA 0.232 62.675 62.300 0.238 0.000 0.830 195 V CB 1.213 33.161 31.823 0.209 0.000 1.012 195 V HN 0.440 nan 8.190 nan 0.000 0.452 199 R N 0.697 121.304 120.500 0.177 0.000 2.698 199 R HA 0.871 5.212 4.340 0.000 0.000 0.275 199 R C -1.414 174.993 176.300 0.179 0.000 1.001 199 R CA 0.254 56.465 56.100 0.186 0.000 0.896 199 R CB 2.255 32.585 30.300 0.051 0.000 1.218 199 R HN 0.923 nan 8.270 nan 0.000 0.462 200 A N 2.642 125.409 122.820 -0.088 0.000 2.414 200 A HA 0.508 4.828 4.320 0.000 0.000 0.306 200 A C -1.659 175.858 177.584 -0.112 0.000 1.054 200 A CA -0.807 51.048 52.037 -0.302 0.000 0.724 200 A CB 1.655 19.984 19.000 -1.118 0.000 1.267 200 A HN 0.695 nan 8.150 nan 0.000 0.418 201 D N 1.746 122.156 120.400 0.017 0.000 2.308 201 D HA 0.488 5.128 4.640 0.000 0.000 0.242 201 D C -0.548 175.744 176.300 -0.013 0.000 1.059 201 D CA 0.143 54.161 54.000 0.031 0.000 0.830 201 D CB 1.730 42.596 40.800 0.112 0.000 1.161 201 D HN 0.606 nan 8.370 nan 0.000 0.494 202 E N 1.144 121.328 120.200 -0.027 0.000 2.312 202 E HA 0.484 4.834 4.350 0.000 0.000 0.267 202 E C -0.596 175.978 176.600 -0.044 0.000 0.894 202 E CA -0.900 55.478 56.400 -0.035 0.000 0.773 202 E CB 2.565 32.245 29.700 -0.033 0.000 1.241 202 E HN 0.054 nan 8.360 nan 0.000 0.432 203 K N 1.836 122.204 120.400 -0.054 0.000 2.426 203 K HA 0.438 4.758 4.320 0.000 0.000 0.254 203 K C -1.382 175.156 176.600 -0.103 0.000 0.936 203 K CA -0.711 55.535 56.287 -0.068 0.000 0.801 203 K CB 1.324 33.797 32.500 -0.045 0.000 1.139 203 K HN 0.146 nan 8.250 nan 0.000 0.424 204 L N 3.145 124.282 121.223 -0.143 0.000 2.329 204 L HA 0.555 4.895 4.340 0.000 0.000 0.279 204 L C -0.316 176.471 176.870 -0.138 0.000 1.014 204 L CA -0.328 54.395 54.840 -0.195 0.000 0.814 204 L CB 1.518 43.376 42.059 -0.336 0.000 1.257 204 L HN 0.494 nan 8.230 nan 0.000 0.424 205 R N 1.516 121.944 120.500 -0.119 0.000 2.740 205 R HA 0.870 5.210 4.340 0.000 0.000 0.273 205 R C -1.208 175.049 176.300 -0.070 0.000 0.998 205 R CA -1.065 54.987 56.100 -0.080 0.000 0.900 205 R CB 1.968 32.238 30.300 -0.050 0.000 1.223 205 R HN 0.656 nan 8.270 nan 0.000 0.466 206 A N 1.670 124.459 122.820 -0.051 0.000 2.274 206 A HA 0.613 4.933 4.320 0.000 0.000 0.309 206 A C -0.086 177.487 177.584 -0.018 0.000 1.226 206 A CA -0.526 51.492 52.037 -0.031 0.000 0.853 206 A CB 0.613 19.596 19.000 -0.027 0.000 1.146 206 A HN 0.536 nan 8.150 nan 0.000 0.518 207 V N -0.529 119.381 119.914 -0.006 0.000 3.102 207 V HA 0.936 5.056 4.120 0.000 0.000 0.312 207 V C 0.113 176.212 176.094 0.007 0.000 1.135 207 V CA -0.586 61.714 62.300 0.001 0.000 1.022 207 V CB 1.381 33.209 31.823 0.007 0.000 1.056 207 V HN 1.629 nan 8.190 nan 0.000 0.436 208 A N 2.134 124.958 122.820 0.007 0.000 2.366 208 A HA 0.823 5.143 4.320 0.000 0.000 0.272 208 A C 0.723 178.316 177.584 0.014 0.000 1.135 208 A CA 0.041 52.084 52.037 0.010 0.000 0.804 208 A CB 0.277 19.281 19.000 0.007 0.000 1.064 208 A HN 2.361 nan 8.150 nan 0.000 0.499 209 A N 3.135 125.965 122.820 0.017 0.000 2.545 209 A HA 0.455 4.775 4.320 0.000 0.000 0.253 209 A C 1.045 178.639 177.584 0.016 0.000 1.074 209 A CA 0.487 52.536 52.037 0.019 0.000 0.760 209 A CB -0.591 18.420 19.000 0.019 0.000 1.005 209 A HN 1.822 nan 8.150 nan 0.000 0.506 210 S N 3.061 118.771 115.700 0.018 0.000 2.603 210 S HA 0.354 4.825 4.470 0.000 0.000 0.268 210 S C -1.787 172.821 174.600 0.014 0.000 1.317 210 S CA -0.830 57.380 58.200 0.016 0.000 1.012 210 S CB 0.575 63.787 63.200 0.019 0.000 0.926 210 S HN 0.442 nan 8.310 nan 0.000 0.539 211 P HA -0.173 nan 4.420 nan 0.000 0.217 211 P C 1.430 178.736 177.300 0.010 0.000 1.151 211 P CA 1.520 64.626 63.100 0.010 0.000 0.849 211 P CB 0.054 31.760 31.700 0.009 0.000 0.787 212 E N -0.696 119.511 120.200 0.012 0.000 2.072 212 E HA -0.147 4.203 4.350 0.000 0.000 0.191 212 E C 1.688 178.293 176.600 0.009 0.000 0.985 212 E CA 1.072 57.479 56.400 0.011 0.000 0.801 212 E CB -0.216 29.493 29.700 0.016 0.000 0.750 212 E HN 0.049 nan 8.360 nan 0.000 0.452 213 I N 1.056 121.633 120.570 0.013 0.000 2.584 213 I HA -0.035 4.135 4.170 0.000 0.000 0.255 213 I C 2.559 178.681 176.117 0.009 0.000 1.145 213 I CA 0.899 62.205 61.300 0.011 0.000 1.462 213 I CB -1.365 36.646 38.000 0.019 0.000 1.102 213 I HN 0.133 nan 8.210 nan 0.000 0.433 214 A N 2.379 125.206 122.820 0.011 0.000 1.873 214 A HA -0.148 4.172 4.320 0.000 0.000 0.218 214 A C 0.025 177.615 177.584 0.009 0.000 1.193 214 A CA 1.995 54.039 52.037 0.012 0.000 0.629 214 A CB -2.135 16.872 19.000 0.012 0.000 0.826 214 A HN 0.299 nan 8.150 nan 0.000 0.447 215 P HA -0.093 nan 4.420 nan 0.000 0.218 215 P C 1.205 178.507 177.300 0.003 0.000 1.149 215 P CA 0.835 63.938 63.100 0.006 0.000 0.817 215 P CB -0.179 31.523 31.700 0.004 0.000 0.785 216 L N -1.810 119.413 121.223 -0.001 0.000 2.395 216 L HA 0.008 4.348 4.340 0.000 0.000 0.218 216 L C 1.989 178.854 176.870 -0.008 0.000 1.130 216 L CA 0.771 55.606 54.840 -0.008 0.000 0.826 216 L CB -0.506 41.544 42.059 -0.015 0.000 0.941 216 L HN -0.042 nan 8.230 nan 0.000 0.451 217 L N -0.636 120.586 121.223 -0.001 0.000 2.693 217 L HA 0.297 4.638 4.340 0.000 0.000 0.235 217 L C 1.138 178.017 176.870 0.015 0.000 1.127 217 L CA 0.178 55.020 54.840 0.003 0.000 0.914 217 L CB 0.240 42.303 42.059 0.007 0.000 1.193 217 L HN 0.360 nan 8.230 nan 0.000 0.502 218 G N 1.458 110.267 108.800 0.014 0.000 2.198 218 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 218 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 218 G C -0.022 174.892 174.900 0.022 0.000 1.042 218 G CA 0.356 45.468 45.100 0.020 0.000 0.791 218 G HN 0.297 nan 8.290 nan 0.000 0.502 219 V N -3.661 116.264 119.914 0.018 0.000 3.141 219 V HA 0.934 5.054 4.120 0.000 0.000 0.312 219 V C 0.223 176.326 176.094 0.015 0.000 1.157 219 V CA -0.766 61.545 62.300 0.018 0.000 1.041 219 V CB 2.100 33.934 31.823 0.019 0.000 1.071 219 V HN 0.681 nan 8.190 nan 0.000 0.441 220 E N 1.303 121.511 120.200 0.013 0.000 2.338 220 E HA 0.396 4.746 4.350 0.000 0.000 0.272 220 E C -2.765 173.842 176.600 0.011 0.000 1.029 220 E CA -2.034 54.373 56.400 0.011 0.000 0.872 220 E CB 0.752 30.458 29.700 0.010 0.000 1.015 220 E HN 0.555 nan 8.360 nan 0.000 0.417 221 P HA 0.003 nan 4.420 nan 0.000 0.261 221 P C 0.693 177.998 177.300 0.009 0.000 1.173 221 P CA 1.874 64.980 63.100 0.010 0.000 0.760 221 P CB 0.324 32.029 31.700 0.009 0.000 0.783 222 G N 2.045 110.851 108.800 0.010 0.000 2.284 222 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 222 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 222 G C 0.397 175.302 174.900 0.009 0.000 1.009 222 G CA -0.174 44.931 45.100 0.008 0.000 0.625 222 G HN 0.726 nan 8.290 nan 0.000 0.501 223 R N 2.517 123.023 120.500 0.010 0.000 2.537 223 R HA 0.390 4.730 4.340 0.000 0.000 0.281 223 R C -2.361 173.946 176.300 0.013 0.000 0.988 223 R CA -0.949 55.157 56.100 0.011 0.000 1.077 223 R CB -0.077 30.230 30.300 0.013 0.000 0.932 223 R HN 0.212 nan 8.270 nan 0.000 0.409 224 P HA 0.053 nan 4.420 nan 0.000 0.267 224 P C -0.945 176.368 177.300 0.022 0.000 1.209 224 P CA 0.404 63.511 63.100 0.012 0.000 0.763 224 P CB 0.503 32.208 31.700 0.007 0.000 0.816 225 L N 3.052 124.292 121.223 0.028 0.000 2.370 225 L HA 0.493 4.833 4.340 0.000 0.000 0.266 225 L C -0.273 176.619 176.870 0.037 0.000 1.002 225 L CA -1.324 53.545 54.840 0.049 0.000 0.818 225 L CB 1.873 43.968 42.059 0.060 0.000 1.325 225 L HN 0.165 nan 8.230 nan 0.000 0.418 226 L N 2.555 123.810 121.223 0.054 0.000 2.278 226 L HA 0.293 4.633 4.340 0.000 0.000 0.287 226 L C -0.093 176.778 176.870 0.001 0.000 1.072 226 L CA 0.394 55.223 54.840 -0.019 0.000 0.819 226 L CB 1.014 43.026 42.059 -0.078 0.000 1.176 226 L HN 0.611 nan 8.230 nan 0.000 0.435 227 Q N 4.152 123.933 119.800 -0.032 0.000 2.303 227 Q HA 0.519 4.859 4.340 0.000 0.000 0.257 227 Q C -1.589 174.365 176.000 -0.077 0.000 0.941 227 Q CA -0.636 55.166 55.803 -0.002 0.000 0.931 227 Q CB 1.223 29.966 28.738 0.008 0.000 1.215 227 Q HN 0.591 nan 8.270 nan 0.000 0.437 228 V N 4.868 124.754 119.914 -0.047 0.000 2.313 228 V HA 0.278 4.398 4.120 0.000 0.000 0.278 228 V C -0.660 175.456 176.094 0.036 0.000 1.017 228 V CA -0.762 61.494 62.300 -0.073 0.000 0.823 228 V CB 1.445 33.185 31.823 -0.138 0.000 1.010 228 V HN 0.792 nan 8.190 nan 0.000 0.443 229 D N 4.953 125.357 120.400 0.007 0.000 2.373 229 D HA 0.351 4.992 4.640 0.000 0.000 0.227 229 D C -0.129 176.181 176.300 0.016 0.000 1.091 229 D CA -0.220 53.799 54.000 0.032 0.000 0.840 229 D CB 2.070 42.877 40.800 0.011 0.000 1.060 229 D HN 0.438 nan 8.370 nan 0.000 0.502 230 R N 3.225 123.747 120.500 0.037 0.000 2.562 230 R HA 0.561 4.901 4.340 0.000 0.000 0.298 230 R C -0.967 175.327 176.300 -0.010 0.000 0.961 230 R CA -0.617 55.484 56.100 0.001 0.000 0.881 230 R CB 1.144 31.449 30.300 0.009 0.000 1.159 230 R HN 0.349 nan 8.270 nan 0.000 0.450 231 I N 2.698 123.234 120.570 -0.056 0.000 2.389 231 I HA 0.263 4.433 4.170 0.000 0.000 0.288 231 I C -0.386 175.585 176.117 -0.243 0.000 0.999 231 I CA -0.643 60.561 61.300 -0.160 0.000 1.129 231 I CB 2.171 40.052 38.000 -0.199 0.000 1.288 231 I HN 0.513 nan 8.210 nan 0.000 0.444 232 S N 5.032 120.582 115.700 -0.250 0.000 2.525 232 S HA 0.638 5.108 4.470 0.000 0.000 0.290 232 S C -0.998 173.445 174.600 -0.263 0.000 1.152 232 S CA -0.503 57.625 58.200 -0.120 0.000 1.072 232 S CB 0.958 64.257 63.200 0.165 0.000 1.027 232 S HN 0.306 nan 8.310 nan 0.000 0.500 233 Y N 0.404 120.742 120.300 0.064 0.000 2.446 233 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 233 Y C 0.842 176.753 175.900 0.020 0.000 0.984 233 Y CA -0.659 57.463 58.100 0.036 0.000 1.058 233 Y CB 1.882 40.340 38.460 -0.003 0.000 1.220 233 Y HN 0.579 nan 8.280 nan 0.000 0.455 234 T N 0.335 114.976 114.554 0.145 0.000 2.892 234 T HA 0.366 4.716 4.350 0.000 0.000 0.280 234 T C -0.854 173.820 174.700 -0.042 0.000 1.004 234 T CA -0.505 61.614 62.100 0.032 0.000 0.950 234 T CB 0.248 69.177 68.868 0.102 0.000 1.309 234 T HN 0.375 nan 8.240 nan 0.000 0.592 235 Y N 0.842 121.196 120.300 0.090 0.000 2.802 235 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 235 Y C 1.686 177.621 175.900 0.057 0.000 1.244 235 Y CA 1.417 59.554 58.100 0.063 0.000 1.558 235 Y CB -0.242 38.244 38.460 0.043 0.000 1.233 235 Y HN 0.919 nan 8.280 nan 0.000 0.547 236 G N 2.123 111.017 108.800 0.157 0.000 2.131 236 G HA2 -0.248 3.712 3.960 0.000 0.000 0.201 236 G HA3 -0.248 3.712 3.960 0.000 0.000 0.201 236 G C -0.084 174.863 174.900 0.079 0.000 1.000 236 G CA -0.251 44.916 45.100 0.112 0.000 0.680 236 G HN 0.768 nan 8.290 nan 0.000 0.514 237 D N -0.547 119.889 120.400 0.061 0.000 2.737 237 D HA -0.162 4.478 4.640 0.000 0.000 0.233 237 D C 0.762 177.184 176.300 0.203 0.000 1.155 237 D CA 1.404 55.435 54.000 0.051 0.000 0.667 237 D CB -0.313 40.448 40.800 -0.065 0.000 1.060 237 D HN 0.757 nan 8.370 nan 0.000 0.427 238 R N 0.688 121.315 120.500 0.213 0.000 2.216 238 R HA 0.310 4.650 4.340 0.000 0.000 0.332 238 R C -1.944 174.481 176.300 0.209 0.000 1.056 238 R CA -1.361 54.853 56.100 0.191 0.000 0.901 238 R CB 0.628 30.987 30.300 0.100 0.000 1.039 238 R HN 0.123 nan 8.270 nan 0.000 0.456 242 V N 4.110 124.075 119.914 0.085 0.000 2.417 242 V HA 0.614 4.734 4.120 0.000 0.000 0.291 242 V C -0.099 176.157 176.094 0.270 0.000 1.024 242 V CA -0.538 61.847 62.300 0.142 0.000 0.861 242 V CB 1.625 33.525 31.823 0.129 0.000 0.985 242 V HN 0.563 nan 8.190 nan 0.000 0.436 243 R N 3.810 124.438 120.500 0.214 0.000 2.538 243 R HA 0.598 4.938 4.340 0.000 0.000 0.292 243 R C -0.817 175.609 176.300 0.210 0.000 1.008 243 R CA -0.795 55.427 56.100 0.202 0.000 0.896 243 R CB 1.615 32.014 30.300 0.165 0.000 1.187 243 R HN 0.749 nan 8.270 nan 0.000 0.440 244 R N 2.551 123.195 120.500 0.240 0.000 2.288 244 R HA 0.457 4.798 4.340 0.000 0.000 0.326 244 R C -0.971 175.424 176.300 0.159 0.000 0.959 244 R CA -0.355 55.868 56.100 0.206 0.000 0.834 244 R CB 1.683 32.144 30.300 0.268 0.000 1.157 244 R HN 0.732 nan 8.270 nan 0.000 0.470 245 G N 4.273 113.198 108.800 0.208 0.000 2.379 245 G HA2 0.518 4.478 3.960 0.000 0.000 0.327 245 G HA3 0.518 4.478 3.960 0.000 0.000 0.327 245 G C -1.110 173.991 174.900 0.335 0.000 1.145 245 G CA -0.664 44.600 45.100 0.273 0.000 0.905 245 G HN 0.462 nan 8.290 nan 0.000 0.466 246 L N 1.867 123.217 121.223 0.212 0.000 2.325 246 L HA 0.425 4.765 4.340 0.000 0.000 0.281 246 L C -1.141 175.844 176.870 0.192 0.000 1.004 246 L CA -0.874 54.102 54.840 0.227 0.000 0.823 246 L CB 1.553 43.674 42.059 0.104 0.000 1.236 246 L HN 0.424 nan 8.230 nan 0.000 0.415 247 Y N 3.433 123.739 120.300 0.011 0.000 2.335 247 Y HA 0.418 4.969 4.550 0.000 0.000 0.338 247 Y C -0.222 175.689 175.900 0.019 0.000 0.977 247 Y CA -1.105 57.002 58.100 0.012 0.000 1.114 247 Y CB 1.816 40.296 38.460 0.033 0.000 1.182 247 Y HN 0.315 nan 8.280 nan 0.000 0.463 248 L N 4.365 125.669 121.223 0.135 0.000 2.283 248 L HA 0.362 4.702 4.340 0.000 0.000 0.287 248 L C 0.629 177.582 176.870 0.138 0.000 1.073 248 L CA 0.074 54.974 54.840 0.100 0.000 0.822 248 L CB 0.275 42.370 42.059 0.060 0.000 1.186 248 L HN 0.750 nan 8.230 nan 0.000 0.436 249 T N -1.024 113.603 114.554 0.122 0.000 3.256 249 T HA 0.295 4.645 4.350 0.000 0.000 0.249 249 T C 0.420 175.160 174.700 0.066 0.000 0.975 249 T CA -0.547 61.639 62.100 0.144 0.000 1.011 249 T CB -0.309 68.647 68.868 0.146 0.000 1.127 249 T HN 0.521 nan 8.240 nan 0.000 0.543 250 D N 0.959 121.349 120.400 -0.017 0.000 2.240 250 D HA 0.030 4.670 4.640 0.000 0.000 0.206 250 D C 1.367 177.469 176.300 -0.330 0.000 0.963 250 D CA 0.743 54.616 54.000 -0.212 0.000 0.863 250 D CB 0.189 40.787 40.800 -0.336 0.000 0.973 250 D HN 0.566 nan 8.370 nan 0.000 0.501 251 H N -2.026 117.112 119.070 0.114 0.000 3.058 251 H HA 0.219 4.776 4.556 0.000 0.000 0.266 251 H C -0.407 174.753 175.328 -0.280 0.000 1.135 251 H CA 0.027 56.050 56.048 -0.042 0.000 1.174 251 H CB 0.790 30.525 29.762 -0.045 0.000 1.581 251 H HN 0.106 nan 8.280 nan 0.000 0.553 252 Y N 0.899 121.284 120.300 0.141 0.000 2.553 252 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 252 Y C 0.344 176.294 175.900 0.084 0.000 1.019 252 Y CA -1.136 56.995 58.100 0.052 0.000 1.032 252 Y CB 1.711 40.189 38.460 0.030 0.000 1.284 252 Y HN 0.099 nan 8.280 nan 0.000 0.466 253 H N -0.618 118.601 119.070 0.247 0.000 2.907 253 H HA 0.370 4.926 4.556 0.000 0.000 0.361 253 H C -2.034 173.426 175.328 0.220 0.000 1.194 253 H CA -1.075 55.088 56.048 0.191 0.000 1.152 253 H CB 1.886 31.720 29.762 0.119 0.000 1.867 253 H HN 0.723 nan 8.280 nan 0.000 0.561 254 Y N 2.610 122.997 120.300 0.145 0.000 2.367 254 Y HA 0.245 4.795 4.550 0.000 0.000 0.342 254 Y C 0.237 176.231 175.900 0.157 0.000 0.979 254 Y CA -0.938 57.198 58.100 0.060 0.000 1.161 254 Y CB 0.644 39.073 38.460 -0.051 0.000 1.155 254 Y HN 0.726 nan 8.280 nan 0.000 0.503 255 R N 4.041 124.577 120.500 0.060 0.000 2.357 255 R HA 0.507 4.847 4.340 0.000 0.000 0.296 255 R C -1.397 174.917 176.300 0.023 0.000 1.052 255 R CA -0.602 55.574 56.100 0.126 0.000 0.988 255 R CB 0.746 31.111 30.300 0.109 0.000 1.025 255 R HN 0.660 nan 8.270 nan 0.000 0.469 256 N N 1.347 120.123 118.700 0.128 0.000 2.425 256 N HA 0.160 4.900 4.740 0.000 0.000 0.289 256 N C -1.888 173.674 175.510 0.086 0.000 1.074 256 N CA -0.513 52.611 53.050 0.123 0.000 0.905 256 N CB 2.387 41.021 38.487 0.244 0.000 1.586 256 N HN 0.765 nan 8.380 nan 0.000 0.490 257 S N 2.049 117.786 115.700 0.063 0.000 2.475 257 S HA 0.788 5.258 4.470 0.000 0.000 0.298 257 S C -0.818 173.810 174.600 0.047 0.000 1.119 257 S CA -0.721 57.508 58.200 0.049 0.000 1.085 257 S CB 1.025 64.248 63.200 0.038 0.000 1.028 257 S HN 0.337 nan 8.310 nan 0.000 0.489 258 L N 3.134 124.380 121.223 0.038 0.000 2.346 258 L HA 0.534 4.874 4.340 0.000 0.000 0.276 258 L C 0.488 177.372 176.870 0.023 0.000 1.006 258 L CA -0.532 54.327 54.840 0.031 0.000 0.817 258 L CB 1.248 43.324 42.059 0.028 0.000 1.272 258 L HN 0.693 nan 8.230 nan 0.000 0.421 259 N N 0.000 118.712 118.700 0.020 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 53.059 53.050 0.015 0.000 0.885 259 N CB 0.000 38.496 38.487 0.014 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667